4-chloro-2-ethylbenzaldehyde

• ChemBase ID: 180274
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: c1(c(ccc(c1)Cl)C=O)CC
• Canonical SMILES: CCc1cc(Cl)ccc1C=O
• InChI: InChI=1S/C9H9ClO/c1-2-7-5-9(10)4-3-8(7)6-11/h3-6H,2H2,1H3
• InChIKey: QSVFVNRMOLMRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-ethylbenzaldehyde
• IUPAC Traditional name: 4-chloro-2-ethylbenzaldehyde
• Synonyms: 4-Chloro-2-ethyl-benzaldehyde

Database IDs

• PubChem SID: 164236184
• PubChem CID: 56972249

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.247783
• LogD (pH = 7.4): 3.247783
• Log P: 3.247783
• Molar Refractivity: 47.089 cm^3
• Polarizability: 17.693998 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true